5-hexyl-2-hydroxy-2-pentylfuran-3-one

C15H26O3 — CID 139588634

IUPAC5-hexyl-2-hydroxy-2-pentylfuran-3-one
SMILESCCCCCCC1=CC(=O)C(O)(CCCCC)O1
InChIInChI=1S/C15H26O3/c1-3-5-7-8-10-13-12-14(16)15(17,18-13)11-9-6-4-2/h12,17H,3-11H2,1-2H3
InChIKeyYRBQCHAIEXCUGF-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.71
Rot. Bonds9

About 5-hexyl-2-hydroxy-2-pentylfuran-3-one

5-hexyl-2-hydroxy-2-pentylfuran-3-one (PubChem CID 139588634) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-hexyl-2-hydroxy-2-pentylfuran-3-one.

Molecular Properties

Compound Name5-hexyl-2-hydroxy-2-pentylfuran-3-one
PubChem CID139588634
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name5-hexyl-2-hydroxy-2-pentylfuran-3-one
SMILESCCCCCCC1=CC(=O)C(O)(CCCCC)O1
InChIInChI=1S/C15H26O3/c1-3-5-7-8-10-13-12-14(16)15(17,18-13)11-9-6-4-2/h12,17H,3-11H2,1-2H3
InChIKeyYRBQCHAIEXCUGF-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-hydroxy-2-pentylfuran-3-one?
The IUPAC name of 5-hexyl-2-hydroxy-2-pentylfuran-3-one (CID 139588634) is 5-hexyl-2-hydroxy-2-pentylfuran-3-one.
What is the SMILES notation for 5-hexyl-2-hydroxy-2-pentylfuran-3-one?
The canonical SMILES for 5-hexyl-2-hydroxy-2-pentylfuran-3-one is CCCCCCC1=CC(=O)C(O)(CCCCC)O1.
What is the InChIKey of 5-hexyl-2-hydroxy-2-pentylfuran-3-one?
The InChIKey is YRBQCHAIEXCUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-5-7-8-10-13-12-14(16)15(17,18-13)11-9-6-4-2/h12,17H,3-11H2,1-2H3.
What are the key properties of 5-hexyl-2-hydroxy-2-pentylfuran-3-one?
5-hexyl-2-hydroxy-2-pentylfuran-3-one has a molecular weight of 254.37 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-hydroxy-2-pentylfuran-3-one is sourced from PubChem (CID 139588634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).